N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 585621
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(onc1CCN(C(=O)CC1C(=O)NCCN1C)C)C(C)C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H25N5O3/c1-10(2)15-17-12(18-23-15)5-7-20(4)13(21)9-11-14(22)16-6-8-19(11)3/h10-11H,5-9H2,1-4H3,(H,16,22)
• InChIKey: RWBMQOLEDWDCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.397906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93914014
• LogD (pH = 7.4): 0.08667961
• Log P: 0.14367537
• 摩尔折射率: 86.0484 cm^3
• 极化性: 32.59253 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.65
• LOG S: -1.46
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6